CID 174017392

C18H12B5F3N6O2 — CID 174017392

IUPAC—
SMILES[B]C([B])([B])N(c1cnc2nn(-c3cc(NC(=O)N4CC(F)(F)C4)ccc3F)cc2c1)C([B])([B])O
InChIInChI=1S/C18H12B5F3N6O2/c19-17(20,21)32(18(22,23)34)11-3-9-6-31(29-14(9)27-5-11)13-4-10(1-2-12(13)24)28-15(33)30-7-16(25,26)8-30/h1-6,34H,7-8H2,(H,28,33)
InChIKeyQHRJYLQSDSBDAD-UHFFFAOYSA-N
MW455.39 g/mol
LogP-0.09
Rot. Bonds5

About CID 174017392

CID 174017392 (PubChem CID 174017392) has the molecular formula C18H12B5F3N6O2 and a molecular weight of 455.39 g/mol.

Molecular Properties

Compound NameCID 174017392
PubChem CID174017392
Molecular FormulaC18H12B5F3N6O2
Molecular Weight455.39 g/mol
Exact Mass456.14
IUPAC Name—
SMILES[B]C([B])([B])N(c1cnc2nn(-c3cc(NC(=O)N4CC(F)(F)C4)ccc3F)cc2c1)C([B])([B])O
InChIInChI=1S/C18H12B5F3N6O2/c19-17(20,21)32(18(22,23)34)11-3-9-6-31(29-14(9)27-5-11)13-4-10(1-2-12(13)24)28-15(33)30-7-16(25,26)8-30/h1-6,34H,7-8H2,(H,28,33)
InChIKeyQHRJYLQSDSBDAD-UHFFFAOYSA-N
XLogP-0.09
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 151607421
N-[3-(5-chloropyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487033
N-[4-fluoro-3-[5-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 142487092
N-[3-(5-cyclopropylpyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]azetidine-1-carboxamide
CID 142486932
(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 146465457
N-[4-fluoro-3-[5-(2-methylpropyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 137352878
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 164812160
(3R)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoropyrrolidine-1-carboxamide
CID 137352567
N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487125
3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 142487118
N-[3-[5-(cyclobutylmethyl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]azetidine-1-carboxamide
CID 142487124
N-[3-[5-(3,3-difluoroazetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]cyclopropanecarboxamide;2,2-difluorobutane;fluoromethane
CID 142486923

Frequently Asked Questions

What is the IUPAC name of CID 174017392?
The IUPAC name of CID 174017392 (CID 174017392) is not available.
What is the SMILES notation for CID 174017392?
The canonical SMILES for CID 174017392 is [B]C([B])([B])N(c1cnc2nn(-c3cc(NC(=O)N4CC(F)(F)C4)ccc3F)cc2c1)C([B])([B])O.
What is the InChIKey of CID 174017392?
The InChIKey is QHRJYLQSDSBDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12B5F3N6O2/c19-17(20,21)32(18(22,23)34)11-3-9-6-31(29-14(9)27-5-11)13-4-10(1-2-12(13)24)28-15(33)30-7-16(25,26)8-30/h1-6,34H,7-8H2,(H,28,33).
What are the key properties of CID 174017392?
CID 174017392 has a molecular weight of 455.39 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017392 is sourced from PubChem (CID 174017392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).